Related papers: OpenOrbitalOptimizer -- a reusable open source lib…

We present a reusable, open-source software implementation of the second-order trust region algorithm in the new OpenTrustRegion library. We apply the implementation to the general-purpose optimization of molecular orbitals in various…

We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the nanoscale while retaining the accuracy required to be…

We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term…

This report provides an introduction to the ensmallen numerical optimization library, as well as a deep dive into the technical details of how it works. The library provides a fast and flexible C++ framework for mathematical optimization of…

We present ensmallen, a fast and flexible C++ library for mathematical optimization of arbitrary user-supplied functions, which can be applied to many machine learning problems. Several types of optimizations are supported, including…

We overview the ensmallen numerical optimization library, which provides a flexible C++ framework for mathematical optimization of user-supplied objective functions. Many types of objective functions are supported, including general,…

We describe a version of an algorithm for evolving self-gravitating collections of particles that should be nearly ideal for parallel architectures. Our method is derived from the ``self-consistent field'' (SCF) approach suggested…

Real world combinatorial optimization problems such as scheduling are typically too complex to solve with exact methods. Additionally, the problems often have to observe vaguely specified constraints of different importance, the available…

orbitize! is an open-source, object-oriented software package for fitting the orbits of directly-imaged objects. It packages the Orbits for the Impatient (OFTI) algorithm and a parallel-tempered Markov Chain Monte Carlo (MCMC) algorithm…

The solution to an optimal power flow (OPF) problem provides a minimum cost operating point for an electric power system. The performance of OPF solution techniques strongly depends on the problem's feasible space. This paper presents an…

A common problem in elastic optical networks is to study the behavior of different resources allocation algorithms, such as signal modulation formats or quality of service, in optical networks in dynamic scenarios where connections are…

Open-source libraries are have a catalytic role in research pipelines, where new methods must be compared against up-to-date baselines. We present the GLobal Optimization Benchmark (GLOBe) modular Python library that unifies classical and…

In recent years, the power systems research community has seen an explosion of novel methods for formulating the AC power flow equations. Consequently, benchmarking studies using the seminal AC Optimal Power Flow (AC-OPF) problem have…

The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…

Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the…

Every numerical general relativistic investigation starts from the solution of the initial value equations at a given time. Astrophysically relevant initial values for different systems lead to distinct set of equations that obey specific…

Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…

With increasing share of renewables in power generation mix, system operators would need to run Optimal Power Flow (OPF) problems closer to real-time to better manage uncertainty. Given that OPF is an expensive optimization problem to…

Numerical physics has gained a lot of importance in the last decade, its efficiency being motivated and sustained by the growth of computational power. This paper presents a concept that is to be developed in the next few years: OpenPh.…

We propose the QHyper library, which is aimed at researchers working on computational experiments with a variety of quantum combinatorial optimization solvers. The library offers a simple and extensible interface for formulating…